1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C16H14N4O2 — CID 45030985

IUPAC1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCCc1cccc(-n2nnc(C(=O)O)c2-c2ccncc2)c1
InChIInChI=1S/C16H14N4O2/c1-2-11-4-3-5-13(10-11)20-15(12-6-8-17-9-7-12)14(16(21)22)18-19-20/h3-10H,2H2,1H3,(H,21,22)
InChIKeyJODMXKFFUPNRAX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.59
Rot. Bonds4

About 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 45030985) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID45030985
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCCc1cccc(-n2nnc(C(=O)O)c2-c2ccncc2)c1
InChIInChI=1S/C16H14N4O2/c1-2-11-4-3-5-13(10-11)20-15(12-6-8-17-9-7-12)14(16(21)22)18-19-20/h3-10H,2H2,1H3,(H,21,22)
InChIKeyJODMXKFFUPNRAX-UHFFFAOYSA-N
XLogP2.59
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 45030985) is 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is CCc1cccc(-n2nnc(C(=O)O)c2-c2ccncc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is JODMXKFFUPNRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-2-11-4-3-5-13(10-11)20-15(12-6-8-17-9-7-12)14(16(21)22)18-19-20/h3-10H,2H2,1H3,(H,21,22).
What are the key properties of 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 45030985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).